Skip to main content
Home Lanthanide Complexes Computational Chemistry
  1. Home
  2. Original Articles
  3. Lutetium Uses

RM1

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

 

Example:

tris(3,5-Di-t-butylpyrazolato)-bis(4-t-butylpyridine)-lutetium(iii), CCDC: DIHZID

MOPAC2012 input and output files: DIHZID.mop  DIHZID.arc

rm1 lutetiumrm1 lutetium

Main navigation

  • Ab Initio
  • Independent Review
  • Lanthanide Software
    • MOPAC2012
    • GABEDIT
    • ORCA
    • ADF
    • WebMO
    • CambridgeSoft
  • Tutorial
    • Using MOPAC2012
    • Drawing Complexes
    • Geometry Minimum
    • Viewing Molecules
    • UV Vis Spectra
    • IR Spectra
    • Drawing Orbitals
    • Electrostatic Map
    • pKa
    • Solvent Effects
    • Nonlinear Optics
    • Reaction Path
    • Transition State
    • Spin density
    • Electron Density
    • Solid State
  • Original Articles
    • Lanthanide
    • Lanthanum
    • Cerium
    • Praseodymium
    • Neodymium
    • Promethium
    • Samarium
    • Europium
    • Dysprosium
    • Gadolinium
    • Terbium
    • Holmium
    • Erbium
    • Thulium
    • Ytterbium
    • Lutetium
  • Current Articles
  • Lanthanide Articles
  • Lanthanide Review
  • Lanthanides
  • FAQ
  • Chronology
  • Sponsors
  • Contact